Resolve Disorder Dialog Box
Resolve the disorder when building a crystal with different atoms occupying the same site, by selecting one atom from each site to use in the crystal structure. This resolves the disorder by choosing one of the possible combinations to build.
To open this dialog box, click the Create Crystal Structure button in the New Crystal Structure Panel.
- Using
- Features
- Additional Resources
Using the Resolve Disorder Dialog Box
For each site in the table, click the Atom to Use column for the atom that you want to use in the crystal structure at that site. This sets the occupancy to 1 for the selected atom and 0 for the other atoms at each site, when building the crystal.
Resolve Disorder Dialog Box Features
- Site table
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This table lists the atoms in sites that are not singly occupied. The atoms in each site are grouped, and the rows are shaded to distinguish the sites. The table lists the atom index, element, fractional coordinates, and occupancy. The Atom to Use column has sets of radio buttons for each site, so that you can select one atom for each site.
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Selecting rows in the table selects the corresponding atoms in the Workspace (and deselects others). Likewise, selecting atoms in Maestro that are in the table selects the table rows (and deselects others). This allows you to check which atoms you are considering for the atom to use at each site.